44528723
  -OEChem-05082406443D

 73 77  0     1  0  0  0  0  0999 V2000
    0.9572   -4.7630    2.7706 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -6.6022    0.2142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093    1.6525   -0.0337 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -1.3838   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    4.6959    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    0.2115    2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.9199   -0.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -0.5155   -0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    2.3061    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    2.5955   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.7308    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    1.3750   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.5547    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -1.5144   -0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6232   -0.2044   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -0.3222   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    1.4542   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -1.5962    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    3.6325    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -2.8037   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -0.4341   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -0.3111   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    1.9068   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198    0.2279    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    3.5860    2.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -3.1804    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -3.5963   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113    0.2856    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    1.1331   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.5460    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.0931   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -4.3496    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -4.7654   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    1.3231    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -5.1421    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250    1.0288    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    2.6037    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5298    2.0148    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122    3.5897   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0733    3.2954   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    3.4056   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    2.9480   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    2.5236    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4230    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    0.5710   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    1.6737   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    0.2883    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.3334    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -1.1244   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.0260   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    0.6175   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.4208    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427   -1.5909    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -2.5303    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    0.3997   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -1.3631   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -0.3677   -3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    0.6507   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8618   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -0.1584    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731    4.5963    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    3.2566    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    2.9457    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -2.5704    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -3.3400   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387    1.4864   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938   -1.4962    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646   -0.6942   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -5.3713   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771    0.0288    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    2.8431    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566    4.5865   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7666    4.0738   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 35  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  6 28  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 29  1  0  0  0  0
 23 59  1  0  0  0  0
 24 30  2  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 32  1  0  0  0  0
 26 64  1  0  0  0  0
 27 33  2  0  0  0  0
 27 65  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 70  1  0  0  0  0
 37 39  2  0  0  0  0
 37 71  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44528723

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
177
16
189
3
106
147
25
198
196
62
41
84
90
201
160
145
193
133
165
35
51
185
188
137
151
119
178
61
161
124
20
72
77
158
155
56
143
187
183
202
168
42
95
186
64
180
162
78
199
152
154
45
65
67
93
114
53
136
94
60
170
176
121
104
118
149
159
195
66
146
110
132
129
174
109
108
83
126
24
69
131
197
150
74
102
141
32
89
82
21
7
190
182
107
117
80
116
171
36
144
179
38
164
87
50
200
71
55
73
175
100
34
96
139
57
99
163
113
13
111
98
79
130
103
184
47
166
192
85
101
18
173
157
76
127
138
191
6
181
194
97
27
70
86
9
142
153
54
40
140
1
112
81
58
125
5
134
15
49
88
75
19
48
128
105
26
12
59
37
52
92
172
39
169
10
167
91
17
123
115
33
23
68
148
120
4
46
43
8
156
11
63
135
14
31
28
30
44
29
22
122

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.18
12 0.27
13 0.27
14 0.42
15 0.27
17 -0.14
18 0.3
19 0.45
2 -0.18
20 -0.14
21 0.3
22 0.28
23 -0.15
24 -0.15
25 0.06
26 -0.15
27 -0.15
28 0.54
29 -0.15
3 -0.18
30 -0.15
31 -0.15
32 0.18
33 -0.15
34 0.09
35 0.18
36 -0.15
37 -0.15
38 0.18
39 -0.15
4 -0.56
40 -0.15
5 -0.57
59 0.15
6 -0.57
60 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.81
70 0.15
71 0.15
72 0.15
73 0.15
8 -0.66
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
6 17 23 24 29 30 31 rings
6 20 26 27 32 33 35 rings
6 34 36 37 38 39 40 rings
6 4 8 14 18 21 22 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02A7745300000002

> <PUBCHEM_MMFF94_ENERGY>
119.9222

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
12342043 65 12468894521623395096
12660671 118 17984707705771763143
12788726 201 17689415501231765827
12988421 55 18262779878783372045
14150023 79 18336548214230071987
14395042 70 18267590091783525107
14856354 85 16371005277846840704
15064986 96 18260839154913794403
15320295 40 13182744689725353670
15357212 105 17898583226525631972
15439362 3 18337112246557521259
15781502 589 18193830454105099801
15890870 6 18411703188379586445
15927050 60 18413105065641833975
16758388 162 18335132069028809304
21033648 29 18340196496690177696
21133665 82 18411425025418455134
22889206 1 18043813082873218275
3411729 13 18264208015612868627
3418910 222 16753530011620910544
376196 1 18130511915247819414
4144715 1 17906733953709158888
4408954 64 15651874207041609451
4516262 110 18336538340495839493
5109719 28 18339091393225498299
5219985 13 18340486763707230805
5265222 85 18410016576017591248
563151 97 18412255165113176831
6086070 43 16271644619869585992
6371380 46 18412268341903762612
9981440 41 18336554901852705467

> <PUBCHEM_SHAPE_MULTIPOLES>
801.22
20.28
7.94
1.74
17.17
12.46
0.33
-28.91
-0.08
-5.28
2.16
-0.62
0.87
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1702.059

> <PUBCHEM_SHAPE_VOLUME>
447.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$